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Dr. D. Vijayasarathi

Assistant Professor

MIT School of Bioengineering Sciences & Research, MIT-ADT University, Pune

His research interest includes Chemoinformatics, Software Development, In-silico Drug Design, Chemical Ontology, Artificial Intelligence (AI) & Big Data Analytics, Docking, Molecular Modeling, Quantitative Structure Activity/Property/Toxicity Relationship (QSAR/QSPR/QSTR), Text Mining, Machine Learning & Deep Learning, High Performance Computing (HPC).

  • Ph.D. Chemistry (Chemoinformatics) | Pondicherry University, Puducherry (2010-2016)
  • M.Phil. Chemistry | Pondicherry University, Puducherry (2007-2009)
  • M.Sc. Chemistry | Pondicherry University, Puducherry (2005-2007)
  • B.Sc. Chemistry | Pondicherry University, Puducherry (2002-2005)
Teaching 0 years
Industry 0 years
Research 6 years
Career Highlights


  • Karade D, Vijayasarathi D, Kadoo N, Vyas R, Ingle PK, Karthikeyan M. Design of Novel Drug-like Molecules using Informatics Rich Secondary Metabolites Analysis of Indian Medicinal and Aromatic Plants [published online ahead of print, 2020 Jun 6]. Comb. Chem. High Throughput Screen. 2020; doi:10.2174/1386207323666200606211342.
  • Palanisamy Prakash, Durairaj Vijayasarathi, Kuppusamy Selvam, Sengodan Karthi and Rengarajan Manivasagaperumal, Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors, Journal of Biomolecular Structure and Dynamics, 39 2021,
  • P. Sankar, A. Krief and D. Vijayasarathi, A conceptual basis to encode and detect organic functional groups in XML, Journal of Molecular Graphics and Modelling, 43 (2013) 1–10.
  • D. Vijayasarathi and P. Sankar, Encoding of Fundamental Chemical Entities of Organic Reactivity Interest Using Chemical Ontology and XML, Journal of Molecular Graphics and Modelling, 61 (2015) 30–43.
  • D. Vijayasarathi, P. Vinoth, A. K. Jana and P. Sankar, Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Structure Markup system in XML, International Journal of Computer Applications,2016, 150(3), 22-28.
  • Asok K. Jana, D. Vijayasarathi, Papiya Jana, Effect of Surfactants on the Acid Catalysed Hydrolysis of aliphatic esters having variation in chain length of their alkyl part, International Journal of Chemistry and Pharmaceutical Sciences, 2016, 4(8), 416–422.

Awards and Honors

  • Qualified State Eligibility Test (SET) for Lectureship in Chemistry, conducted by Tamilnadu State Eligibility Test (TNSET 2016), Government of Tamilnadu.

Technical Skills

  • JAVA Programmer (Eclipse & Netbeans)
  • Database Management (MySQL/PostgreSQL)
  • Basic knowledge in Linux command
  • Knowledge in using High Performance Computing (HPC)
  • Creating Chemical Ontology in Protégé toolkit
  • Familiar with Chemoinformatics software’s such as ChemDraw, ChemAxon, Gaussian, Schrodinger, GLIDE, MOE, Autodock Vina etc.
  • Experience in organizing skill development program (SDP)


  • Engaged as a Research Associate in CSIR-National Chemical Laboratory in association with NIPER Kolkata in project entitled “BioSIMP: Bioactivity Spectrum of Indian Medicinal Plants” for the duration from November 2020 to April 2021. BioSIMP (BioActivity Spectrum of Indian Medicinal Plants) has been developed as a chemoinformatics open-source toolkit which is ready to use for research activities to solve problems related to identification of molecular structure from Indian medicinal plants (Ashwagandha) and for education as teaching kit for beginners in the area of chemoinformatics.
  • Has gained experience as a Research Associate in CSIR-National Chemical Laboratory in the CSIR Sponsored Project entitled “AI Based Compute cure for Cancer” for the duration from August 2019 to June 2020. The CSIR project entitled “AI based Compute Cure for Cancer” has been sanctioned by CSIR with industrial partner NVIDIA for the design and development of a Drug Discovery toolkit to handle Big Data automatically in a High Performance Computing environment for the design of novel anti-cancer drugs utilizing Machine Learning and Artificial Intelligent systems.
  • Involved as Research Associate in DRDO sponsored project entitled “Development of Chemoinformatics portal for assessment of novel high performance energetic material” in CSIR-NCL, Pune for the duration from July 2016 to February 2019. The objective of the project is to develop a Java based software toolkit for the design and virtual screening of novel high energy material using machine learning techniques, high performance computing and big data analytics.
  • Worked as a project assistant, on SERB-DST sponsored project entitled “Ontology based reactivity modeling system for organic chemists through a semantic structure markup method” where in the aim of the project was to develop a knowledge based standalone Java software and techniques for encoding organic chemical reactivity using chemical ontology.

Certificate Courses

  • PGDCA (post graduate diploma in computer application)
  • J2EE Core and Advanced java (Basic java, Applet, AWT, Swing, JDBC, Servlet, RMI, JSP, Html, JavaScript.

Conferences and Workshops

  • Poster entitle “Novel Anti-Cancer Agents Using Ai”, has been accepted for the GPU Technology Conference (GTC), Silicon Valley, 17-21 2019.
  • Participated in a two day conference on “Multi-Omics Studies in Cancer Learning’s from The Cancer Genome Atlas (TCGA)” held at IISER Pune on 21-22 September 2019.
  • Participated in three weeks workshop on chemoinformatics training under the Skill Development Program (SDP) in CSIR NCL during 23 July - 10 August 2018.
  • D. Vijayasarathi, I. Rahman, M.B. Talawar, H. Muthurajan, V. Venkatesanand M. Karthikeyan, HEMScreener: A Chemoinformatics tool for Design and Development of Novel High Energy Materials Using Virtual Screening, HEMRL, Pune, 23-25 September 2017.
  • D. Vijayasarathi, I. Rahman, Ayush Agarwal, R. Vyas, M.B. Talawar, H. Muthurajan, V. Venkatesan and M. Karthikeyan, A QSPR Based Method for the Prediction of Heat of Combustion of Diverse Higher Energy Materials Using PLS Regression and Genetic Programming, HEMRL, Pune, 23-25 September 2017.
  • D. Vijayasarathi, I. Rahman, R. Vyas, M.B. Talawar, H. Muthurajan, V. Venkatesan and M. Karthikeyan, HEMScreener: A Chemoinformatics tool for Virtual Screening of High Energy Materials, Science day Poster Session, CSIR-National Chemical Laboratory, Pune, February 2017.
  • Participated in one week STTP on “Recent Trends in Industrial Effluent Treatment” (RTIET-16) sponsored by TEQIP-II, Organized by the Department of Chemical Engineering, PEC from 20-25 June 2016.
  • D. Vijayasarathi, K. Alain, G. Aghila, and P. Sankar, “A Semantic Structure Markup System to Describe Chemical Structures in XML Format”, presented in the DST sponsored International Conference on Recent Advances In Chemical Sciences at Department of Chemistry, Arya P.G. College, Panipat, Haryana, INDIA from February 24-26, 2013.
  • Presented a paper in National Level Conference held in Annamalai University during October, 2008.
  • Participated in the DST sponsored National Seminar on Emerging Trends in Structural Biology & Bioinformatics at Centre of Excellence in Bioinformatics, Pondicherry University, Puducherry, India from September 26-28, 2012.
  • Participated in the UGC-CSIR sponsored National Seminar on Chemistry- Our Life, our Future organized by Department of Chemistry, KMCPGS, Puducherry, India on 30th November, 2011.
  • Participated in the DST-AICTE sponsored National Workshop on Ontology Engineering and Chemoinformatics organized by Department of Chemistry, PEC, December, 15-16, 2006.
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